2,5,5-trimethyl-2-(2-methyl-5-nitrophenyl)-1,3-dioxane

• ChemBase ID: 248851
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [N+](=O)(c1cc(C2(OCC(CO2)(C)C)C)c(cc1)C)[O-]
• Canonical SMILES: CC1(OCC(CO1)(C)C)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C14H19NO4/c1-10-5-6-11(15(16)17)7-12(10)14(4)18-8-13(2,3)9-19-14/h5-7H,8-9H2,1-4H3
• InChIKey: CMCSWLBQDAOPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,5-trimethyl-2-(2-methyl-5-nitrophenyl)-1,3-dioxane
• IUPAC Traditional name: 2,5,5-trimethyl-2-(2-methyl-5-nitrophenyl)-1,3-dioxane
• Synonyms: 2,5,5-trimethyl-2-(2-methyl-5-nitrophenyl)-1,3-dioxane

Database IDs

• PubChem SID: 164304761
• PubChem CID: 71758607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6895034
• LogD (pH = 7.4): 3.6895034
• Log P: 3.6895034
• Molar Refractivity: 72.4496 cm^3
• Polarizability: 27.511591 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%